3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one

C17H20N4OS — CID 136938780

IUPAC3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1
InChIInChI=1S/C17H20N4OS/c1-2-23-16-18-15(22)14-12-8-4-5-9-13(12)19-17(21(14)20-16)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,20,22)
InChIKeyIUYBVEXMZJPCJX-UHFFFAOYSA-N
MW328.44 g/mol
LogP1.54
Rot. Bonds1

About 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one

3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one (PubChem CID 136938780) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
PubChem CID136938780
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1
InChIInChI=1S/C17H20N4OS/c1-2-23-16-18-15(22)14-12-8-4-5-9-13(12)19-17(21(14)20-16)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,20,22)
InChIKeyIUYBVEXMZJPCJX-UHFFFAOYSA-N
XLogP1.54
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The IUPAC name of 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one (CID 136938780) is 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one.
What is the SMILES notation for 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The canonical SMILES for 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one is CCSC1=NN2C(=c3ccccc3=NC23CCCCC3)C(=O)N1.
What is the InChIKey of 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
The InChIKey is IUYBVEXMZJPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-2-23-16-18-15(22)14-12-8-4-5-9-13(12)19-17(21(14)20-16)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,20,22).
What are the key properties of 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one?
3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one has a molecular weight of 328.44 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one is sourced from PubChem (CID 136938780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).